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3671-99-6 molecular structure
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disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate

ChemBase ID: 102136
Molecular Formular: C6H13Na2O10P
Molecular Mass: 322.114721
Monoisotopic Mass: 322.00417181
SMILES and InChIs

SMILES:
C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].O
Canonical SMILES:
O=C[C@@H]([C@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O.O.[Na+].[Na+]
InChI:
InChI=1S/C6H13O9P.2Na.H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;;1H2/q;2*+1;/p-2/t3-,4-,5+,6+;;;/m0.../s1
InChIKey:
AKHAALUPXATQSW-FTUXACNHSA-L

Cite this record

CBID:102136 http://www.chembase.cn/molecule-102136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
IUPAC Traditional name
disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
Synonyms
D-GLUCOSE-6-PHOSPHATE DISODIUM SALT HYDRATE
CAS Number
3671-99-6
EC Number
222-938-1
PubChem SID
162088045
PubChem CID
71299654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100312 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4919091  H Acceptors
H Donor LogD (pH = 5.5) -6.09798 
LogD (pH = 7.4) -6.990311  Log P -3.6919265 
Molar Refractivity 45.9751 cm3 Polarizability 19.645603 Å3
Polar Surface Area 170.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100312 external link
Disodium Salt
Hydrate
Purity: 98-100%
Usually 2-4 H2 O/mole

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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